3-{[1-cyclohexyl-3-(cyclopropylmethyl)-1H-1,2,4-triazol-5-yl]methyl}pyridine

• ChemBase编号: 726224
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: c1(n(nc(n1)CC1CC1)C1CCCCC1)Cc1cnccc1
• Canonical SMILES: C1CCC(CC1)n1nc(nc1Cc1cccnc1)CC1CC1
• InChI: InChI=1S/C18H24N4/c1-2-6-16(7-3-1)22-18(12-15-5-4-10-19-13-15)20-17(21-22)11-14-8-9-14/h4-5,10,13-14,16H,1-3,6-9,11-12H2
• InChIKey: SXKNTELCICPLHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-cyclohexyl-3-(cyclopropylmethyl)-1H-1,2,4-triazol-5-yl]methyl}pyridine
• IUPAC传统名: 3-{[2-cyclohexyl-5-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl}pyridine
• 别名: 3-{[1-cyclohexyl-3-(cyclopropylmethyl)-1H-1,2,4-triazol-5-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4088717
• LogD (pH = 7.4): 3.5661724
• Log P: 3.5687168
• 摩尔折射率: 98.7541 cm^3
• 极化性: 33.50696 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.53
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5